scholarly journals First-Principles Prediction of Enthalpies of Formation for Polycyclic Aromatic Hydrocarbons and Derivatives

2015 ◽  
Vol 119 (46) ◽  
pp. 11329-11365 ◽  
Author(s):  
Thomas C. Allison ◽  
Donald R. Burgess
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
First Principles ◽  
Enthalpies Of Formation ◽  
Polycyclic Aromatic

High-Pressure Elastic Properties of Polycyclic Aromatic Hydrocarbons Obtained by First-Principles Calculations

2019 ◽  
Vol 57 (5) ◽  
pp. 499-508
Author(s):  
K. D. Litasov ◽  
T. M. Inerbaev ◽  
F. U. Abuova ◽  
A. D. Chanyshev ◽  
A. K. Dauletbekova ◽  
...  
Keyword(s):  
High Pressure ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Elastic Properties ◽  
Aromatic Hydrocarbons ◽  
First Principles ◽  
First Principles Calculations ◽  
Polycyclic Aromatic

scholarly journals Methanol Adsorption on Graphene

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Elsebeth Schröder
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
First Principles ◽  
Density Functional ◽  
Dispersion Interactions ◽  
High Coverage ◽  
Methanol Adsorption ◽  
Polycyclic Aromatic ◽  
Adsorption Energies ◽  
Good Agreement

The adsorption energies and orientation of methanol on graphene are determined from first-principles density functional calculations. We employ the well-tested vdW-DF method that seamlessly includes dispersion interactions with all of the more close-ranged interactions that result in bonds like the covalent and hydrogen bonds. The adsorption of a single methanol molecule and small methanol clusters on graphene is studied at various coverages. Adsorption in clusters or at high coverages (less than a monolayer) is found to be preferable, with the methanol C-O axis approximately parallel to the plane of graphene. The adsorption energies calculated with vdW-DF are compared with previous DFT-D and MP2-based calculations for single methanol adsorption on flakes of graphene (polycyclic aromatic hydrocarbons). For the high coverage adsorption energies, we also find reasonably good agreement with previous desorption measurements.

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